(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C13H22N2O4S — CID 69081437

IUPAC(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CC[C@H](O)[C@H]1O[C@@H]2SC(N(C)CC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22N2O4S/c1-4-6-7(16)11-10(18)9(17)8-12(19-11)20-13(14-8)15(3)5-2/h4,7-12,16-18H,1,5-6H2,2-3H3/t7-,8+,9+,10-,11+,12+/m0/s1
InChIKeyXSZFVAZMIQLCPT-IFGRULIISA-N
MW302.40 g/mol
LogP-0.21
Rot. Bonds4

About (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69081437) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69081437
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CC[C@H](O)[C@H]1O[C@@H]2SC(N(C)CC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22N2O4S/c1-4-6-7(16)11-10(18)9(17)8-12(19-11)20-13(14-8)15(3)5-2/h4,7-12,16-18H,1,5-6H2,2-3H3/t7-,8+,9+,10-,11+,12+/m0/s1
InChIKeyXSZFVAZMIQLCPT-IFGRULIISA-N
XLogP-0.21
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69081437) is (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=CC[C@H](O)[C@H]1O[C@@H]2SC(N(C)CC)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is XSZFVAZMIQLCPT-IFGRULIISA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-4-6-7(16)11-10(18)9(17)8-12(19-11)20-13(14-8)15(3)5-2/h4,7-12,16-18H,1,5-6H2,2-3H3/t7-,8+,9+,10-,11+,12+/m0/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 302.40 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69081437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).